data_bmse000349 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000349 _Entry.Title "Adenosine-3'-monophosphate" _Entry.Version_type update _Entry.Submission_date 2008-01-08 _Entry.Accession_date 2008-01-08 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-01-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name Adenosine_3_monophosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000349 2 Ian Lewis ? ? bmse000349 3 Francisca Jofre ? ? bmse000349 4 Mark Anderson E. ? bmse000349 5 John Markley L. ? bmse000349 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000349 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000349 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 10 bmse000349 "1H chemical shifts" 8 bmse000349 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-01-08 2008-01-08 original BMRB "Original spectra from MMC" bmse000349 2 2008-01-22 2008-01-22 update BMRB "bug fix: accounted for HSQC and/or HMBC" bmse000349 3 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000349 4 2008-03-19 2008-03-19 update Author "Assignments, 13C transition lists, 1H transition lists by Francisca Jofre" bmse000349 5 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000349 6 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000349 7 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000349 8 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000349 9 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000349 10 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000349 11 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000349 12 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000349 13 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000349 14 2010-12-01 2010-12-01 update BMRB "Removed bad character from entity_label" bmse000349 15 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C" bmse000349 16 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000349 17 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000349 18 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000349 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000349 20 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000349 21 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000349 22 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165147 to database loop" bmse000349 23 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000349 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000349 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000349 1 2 T. Barrett T. ? ? bmse000349 1 3 D. Benson D. A. ? bmse000349 1 4 S. Bryant S. H. ? bmse000349 1 5 K. Canese K. ? ? bmse000349 1 6 V. Chetvenin V. ? ? bmse000349 1 7 D. Church D. M. ? bmse000349 1 8 M. DiCuccio M. ? ? bmse000349 1 9 R. Edgar R. ? ? bmse000349 1 10 S. Federhen S. ? ? bmse000349 1 11 L. Geer L. Y. ? bmse000349 1 12 W. Helmberg W. ? ? bmse000349 1 13 Y. Kapustin Y. ? ? bmse000349 1 14 D. Kenton D. L. ? bmse000349 1 15 O. Khovayko O. ? ? bmse000349 1 16 D. Lipman D. J. ? bmse000349 1 17 T. Madden T. L. ? bmse000349 1 18 D. Maglott D. R. ? bmse000349 1 19 J. Ostell J. ? ? bmse000349 1 20 K. Pruitt K. D. ? bmse000349 1 21 G. Schuler G. D. ? bmse000349 1 22 L. Schriml L. M. ? bmse000349 1 23 E. Sequeira E. ? ? bmse000349 1 24 S. Sherry S. T. ? bmse000349 1 25 K. Sirotkin K. ? ? bmse000349 1 26 A. Souvorov A. ? ? bmse000349 1 27 G. Starchenko G. ? ? bmse000349 1 28 T. Suzek T. O. ? bmse000349 1 29 R. Tatusov R. ? ? bmse000349 1 30 T. Tatusova T. A. ? bmse000349 1 31 L. Bagner L. ? ? bmse000349 1 32 E. Yaschenko E. ? ? bmse000349 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000349 _Assembly.ID 1 _Assembly.Name "Adenosine-3'-monophosphate" _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 "Adenosine-3'-monophosphate" 1 $Adenosine_3_monophosphate yes native no no . . . bmse000349 1 stop_ save_ save_Adenosine_3_monophosphate _Entity.Sf_category entity _Entity.Sf_framecode Adenosine_3_monophosphate _Entity.Entry_ID bmse000349 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name "Adenosine-3'-monophosphate" _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000349 1 stop_ save_ save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000349 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Adenosine_3_monophosphate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000349 1 stop_ save_ save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000349 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Adenosine_3_monophosphate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000349 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000349 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name "Adenosine-3'-monophosphate" _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000349 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N5 O7 P' _Chem_comp.Formula_weight 347.221221 _Chem_comp.Formula_mono_iso_wt_nat 347.0630843401 _Chem_comp.Formula_mono_iso_wt_13C 357.0966327181 _Chem_comp.Formula_mono_iso_wt_15N 352.0482588061 _Chem_comp.Formula_mono_iso_wt_13C_15N 362.0818071841 _Chem_comp.Image_file_name standards/Adenosine_3_monophosphate/lit/41211.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/Adenosine_3_monophosphate/lit/41211.mol _Chem_comp.Struct_file_format ? _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "3'-AMP" synonym bmse000349 1 "3'-Adenosine monophosphate" synonym bmse000349 1 "AMP 3'-phosphate" synonym bmse000349 1 "Adenosine-3'-monophosphoric acid" synonym bmse000349 1 "adenosine 3'-monophosphate" synonym bmse000349 1 "Adenosine 3'-phosphate monohydrate" synonym bmse000349 1 "3'-Adenylic acid" synonym bmse000349 1 "Yeast adenylic acid" synonym bmse000349 1 "Adenosine-3'-phosphate" synonym bmse000349 1 "Synadenylic acid" synonym bmse000349 1 "synadenylic acid" synonym bmse000349 1 "Adenosine-3'-monophosphate" synonym bmse000349 1 "Adenosine 3'-phosphate" synonym bmse000349 1 "Adenosine 3'-monophosphate" synonym bmse000349 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate" PUBCHEM_IUPAC_NAME bmse000349 1 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate" PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000349 1 ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000349 1 ; [(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-4-hydroxy-2-(hydroxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate ; PUBCHEM_IUPAC_CAS_NAME bmse000349 1 "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate" PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000349 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)O)O bmse000349 1 isomeric C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O bmse000349 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P1 P ? ? ? ? 5.3548 3.0224 bmse000349 1 O2 O ? ? ? ? 5.9405 0.0182 bmse000349 1 O3 O ? ? ? ? 4.6844 2.2805 bmse000349 1 O4 O ? ? ? ? 3.4025 0.5226 bmse000349 1 O5 O ? ? ? ? 7.6651 1.1963 bmse000349 1 O6 O ? ? ? ? 4.6128 3.6929 bmse000349 1 O7 O ? ? ? ? 6.0252 3.7644 bmse000349 1 O8 O ? ? ? ? 6.0968 2.3520 bmse000349 1 N9 N ? ? ? ? 4.6783 -1.2397 bmse000349 1 N10 N ? ? ? ? 4.6783 -2.8491 bmse000349 1 N11 N ? ? ? ? 2.8660 -1.0444 bmse000349 1 N12 N ? ? ? ? 2.0000 -2.5444 bmse000349 1 N13 N ? ? ? ? 2.8660 -4.0444 bmse000349 1 C14 C ? ? ? ? 4.9917 1.3289 bmse000349 1 C15 C ? ? ? ? 4.4025 0.5209 bmse000349 1 C16 C ? ? ? ? 4.9889 -0.2892 bmse000349 1 C17 C ? ? ? ? 5.9423 1.0182 bmse000349 1 C18 C ? ? ? ? 6.7523 1.6046 bmse000349 1 C19 C ? ? ? ? 3.7321 -1.5444 bmse000349 1 C20 C ? ? ? ? 5.2619 -2.0444 bmse000349 1 C21 C ? ? ? ? 3.7321 -2.5444 bmse000349 1 C22 C ? ? ? ? 2.8660 -3.0444 bmse000349 1 C23 C ? ? ? ? 2.0000 -1.5444 bmse000349 1 H24 H ? ? ? ? 5.4309 1.7665 bmse000349 1 H25 H ? ? ? ? 4.1201 -0.0311 bmse000349 1 H26 H ? ? ? ? 5.4266 -0.7283 bmse000349 1 H27 H ? ? ? ? 6.4942 0.7358 bmse000349 1 H28 H ? ? ? ? 7.0999 2.1180 bmse000349 1 H29 H ? ? ? ? 6.3070 2.0360 bmse000349 1 H30 H ? ? ? ? 3.0935 1.0601 bmse000349 1 H31 H ? ? ? ? 5.8819 -2.0444 bmse000349 1 H32 H ? ? ? ? 8.1673 1.5598 bmse000349 1 H33 H ? ? ? ? 1.4631 -1.2344 bmse000349 1 H34 H ? ? ? ? 4.0228 3.5023 bmse000349 1 H35 H ? ? ? ? 5.8346 4.3544 bmse000349 1 H36 H ? ? ? ? 2.3291 -4.3544 bmse000349 1 H37 H ? ? ? ? 3.4030 -4.3544 bmse000349 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 BMRB bmse000349 1 O2 O2 BMRB bmse000349 1 O3 O3 BMRB bmse000349 1 O4 O4 BMRB bmse000349 1 O5 O5 BMRB bmse000349 1 O6 O6 BMRB bmse000349 1 O7 O7 BMRB bmse000349 1 O8 O8 BMRB bmse000349 1 N9 N9 BMRB bmse000349 1 N10 N10 BMRB bmse000349 1 N11 N11 BMRB bmse000349 1 N12 N12 BMRB bmse000349 1 N13 N13 BMRB bmse000349 1 C14 C14 BMRB bmse000349 1 C15 C15 BMRB bmse000349 1 C16 C16 BMRB bmse000349 1 C17 C17 BMRB bmse000349 1 C18 C18 BMRB bmse000349 1 C19 C19 BMRB bmse000349 1 C20 C20 BMRB bmse000349 1 C21 C21 BMRB bmse000349 1 C22 C22 BMRB bmse000349 1 C23 C23 BMRB bmse000349 1 H24 H24 BMRB bmse000349 1 H25 H25 BMRB bmse000349 1 H26 H26 BMRB bmse000349 1 H27 H27 BMRB bmse000349 1 H28 H28 BMRB bmse000349 1 H29 H29 BMRB bmse000349 1 H30 H30 BMRB bmse000349 1 H31 H31 BMRB bmse000349 1 H32 H32 BMRB bmse000349 1 H33 H33 BMRB bmse000349 1 H34 H34 BMRB bmse000349 1 H35 H35 BMRB bmse000349 1 H36 H36 BMRB bmse000349 1 H37 H37 BMRB bmse000349 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P1 O3 ? bmse000349 1 2 covalent SING P1 O6 ? bmse000349 1 3 covalent SING P1 O7 ? bmse000349 1 4 covalent DOUB P1 O8 ? bmse000349 1 5 covalent SING O2 C16 ? bmse000349 1 6 covalent SING O2 C17 ? bmse000349 1 7 covalent SING C14 O3 ? bmse000349 1 8 covalent SING C15 O4 ? bmse000349 1 9 covalent SING O4 H30 ? bmse000349 1 10 covalent SING O5 C18 ? bmse000349 1 11 covalent SING O5 H32 ? bmse000349 1 12 covalent SING O6 H34 ? bmse000349 1 13 covalent SING O7 H35 ? bmse000349 1 14 covalent SING C16 N9 ? bmse000349 1 15 covalent SING N9 C19 ? bmse000349 1 16 covalent SING N9 C20 ? bmse000349 1 17 covalent DOUB N10 C20 ? bmse000349 1 18 covalent SING N10 C21 ? bmse000349 1 19 covalent DOUB N11 C19 ? bmse000349 1 20 covalent SING N11 C23 ? bmse000349 1 21 covalent SING N12 C22 ? bmse000349 1 22 covalent DOUB N12 C23 ? bmse000349 1 23 covalent SING N13 C22 ? bmse000349 1 24 covalent SING N13 H36 ? bmse000349 1 25 covalent SING N13 H37 ? bmse000349 1 26 covalent SING C14 C15 ? bmse000349 1 27 covalent SING C14 C17 ? bmse000349 1 28 covalent SING C14 H24 ? bmse000349 1 29 covalent SING C15 C16 ? bmse000349 1 30 covalent SING C15 H25 ? bmse000349 1 31 covalent SING C16 H26 ? bmse000349 1 32 covalent SING C17 C18 ? bmse000349 1 33 covalent SING C17 H27 ? bmse000349 1 34 covalent SING C18 H28 ? bmse000349 1 35 covalent SING C18 H29 ? bmse000349 1 36 covalent SING C19 C21 ? bmse000349 1 37 covalent SING C20 H31 ? bmse000349 1 38 covalent DOUB C21 C22 ? bmse000349 1 39 covalent SING C23 H33 ? bmse000349 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165147 sid ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no PubChem 41211 cid ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no PubChem 671194 sid ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no PubChem 34706876 sid ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no PubChem 11533209 sid ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no PubChem 4566 sid ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no PubChem 24891429 sid ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no "CAS Registry" 84-21-9 "registry number" ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no Sigma-Aldrich A9272_SIGMA ? ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no ChEBI CHEBI:28931 ? ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no ChemIDplus 000084219 ? ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no ChemSpider 37610 ? ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no EINECS 201-521-8 ? ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no KEGG C01367 "compound ID" ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no "Beilstein Handbook Reference" 4-26-00-03607 ? ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 no PDB 3AM "Chemical Component" ? "Adenosine-3'-monophosphate" ? "matching entry" ? bmse000349 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000349 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000349 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "Adenosine-3'-monophosphate" "natural abundance" 1 $Adenosine_3_monophosphate ? Solute Saturated ? ? mM ? sigma "Adenosine-3'-monophosphate" ? bmse000349 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000349 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000349 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000349 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000349 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000349 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000349 1 temperature 298 ? K bmse000349 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000349 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000349 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000349 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000349 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000349 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000349 2 Processing bmse000349 2 "Data analysis" bmse000349 2 "Peak picking" bmse000349 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000349 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000349 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000349 3 "Peak picking" bmse000349 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000349 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000349 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000349 4 "Peak picking" bmse000349 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000349 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000349 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000349 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000349 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000349 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000349 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000349 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000349 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000349 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/Adenosine_3_monophosphate/nmr/bmse000349/1H/* "Time-domain (raw spectral data)" ? bmse000349 1 1 standards/Adenosine_3_monophosphate/nmr/bmse000349/spectra_png/1H.png "Spectral image" ? bmse000349 1 2 standards/Adenosine_3_monophosphate/nmr/bmse000349/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000349 1 2 standards/Adenosine_3_monophosphate/nmr/bmse000349/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000349 1 3 standards/Adenosine_3_monophosphate/nmr/bmse000349/13C/* "Time-domain (raw spectral data)" ? bmse000349 1 3 standards/Adenosine_3_monophosphate/nmr/bmse000349/spectra_png/13C.png "Spectral image" ? bmse000349 1 4 standards/Adenosine_3_monophosphate/nmr/bmse000349/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000349 1 4 standards/Adenosine_3_monophosphate/nmr/bmse000349/spectra_png/DEPT_90.png "Spectral image" ? bmse000349 1 5 standards/Adenosine_3_monophosphate/nmr/bmse000349/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000349 1 5 standards/Adenosine_3_monophosphate/nmr/bmse000349/spectra_png/DEPT_135.png "Spectral image" ? bmse000349 1 6 standards/Adenosine_3_monophosphate/nmr/bmse000349/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000349 1 6 standards/Adenosine_3_monophosphate/nmr/bmse000349/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000349 1 7 standards/Adenosine_3_monophosphate/nmr/bmse000349/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000349 1 7 standards/Adenosine_3_monophosphate/nmr/bmse000349/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000349 1 stop_ save_ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000349 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000349 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000349 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. Tyr HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons or Trp HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000349 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000349 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000349 1 3 "1D 13C" 1 $sample_1 bmse000349 1 4 "1D DEPT90" 1 $sample_1 bmse000349 1 5 "1D DEPT135" 1 $sample_1 bmse000349 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000349 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000349 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000349 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C14 C 13 76.368 ? ? 4 ? ? ? C14 ? bmse000349 1 2 1 1 1 C15 C 13 75.945 ? ? 4 ? ? ? C15 ? bmse000349 1 3 1 1 1 C16 C 13 91.13 ? ? 1 ? ? ? C16 ? bmse000349 1 4 1 1 1 C17 C 13 88.223 ? ? 1 ? ? ? C17 ? bmse000349 1 5 1 1 1 C18 C 13 64.246 ? ? 1 ? ? ? C18 ? bmse000349 1 6 1 1 1 C19 C 13 151.323 ? ? 1 ? ? ? C19 ? bmse000349 1 7 1 1 1 C20 C 13 143.43 ? ? 1 ? ? ? C20 ? bmse000349 1 8 1 1 1 C21 C 13 121.913 ? ? 1 ? ? ? C21 ? bmse000349 1 9 1 1 1 C22 C 13 158.453 ? ? 1 ? ? ? C22 ? bmse000349 1 10 1 1 1 C23 C 13 155.327 ? ? 1 ? ? ? C23 ? bmse000349 1 11 1 1 1 H24 H 1 4.712 ? ? 4 ? ? ? H24 ? bmse000349 1 12 1 1 1 H25 H 1 4.712 ? ? 4 ? ? ? H25 ? bmse000349 1 13 1 1 1 H26 H 1 6.098 ? ? 1 ? ? ? H26 ? bmse000349 1 14 1 1 1 H27 H 1 4.432 ? ? 1 ? ? ? H27 ? bmse000349 1 15 1 1 1 H28 H 1 3.897 ? ? 2 ? ? ? H28 ? bmse000349 1 16 1 1 1 H29 H 1 3.897 ? ? 2 ? ? ? H29 ? bmse000349 1 17 1 1 1 H31 H 1 8.355 ? ? 1 ? ? ? H31 ? bmse000349 1 18 1 1 1 H33 H 1 8.22 ? ? 1 ? ? ? H33 ? bmse000349 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse000349 1 1 2 bmse000349 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000349 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 7002.80112044818 ? ? bmse000349 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000349 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000349 1 2 ? ? bmse000349 1 3 ? ? bmse000349 1 4 ? ? bmse000349 1 5 ? ? bmse000349 1 6 ? ? bmse000349 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 ? integration bmse000349 1 2 0.5 ? integration bmse000349 1 3 1 ? integration bmse000349 1 4 2.6 ? integration bmse000349 1 5 1 ? integration bmse000349 1 6 2.7 ? integration bmse000349 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.355 ? s bmse000349 1 2 1 8.22 ? s bmse000349 1 3 1 6.098 ? d bmse000349 1 4 1 4.712 ? m bmse000349 1 5 1 4.432 ? d bmse000349 1 6 1 3.897 ? s bmse000349 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 8.355 ? ? ? 1 1 1 H31 ? bmse000349 1 2 1 ? ? 8.22 ? ? ? 1 1 1 H33 ? bmse000349 1 3 1 ? ? 6.098 ? ? ? 1 1 1 H26 ? bmse000349 1 4 1 ? ? 4.712 ? ? ? 1 1 1 H24 ? bmse000349 1 4 1 ? ? 4.712 ? ? ? 1 1 1 H25 ? bmse000349 1 5 1 ? ? 4.432 ? ? ? 1 1 1 H27 ? bmse000349 1 6 1 ? ? 3.897 ? ? ? 1 1 1 H28 ? bmse000349 1 6 1 ? ? 3.897 ? ? ? 1 1 1 H29 ? bmse000349 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000349 1 2 ? ? bmse000349 1 3 ? ? bmse000349 1 4 ? ? bmse000349 1 5 ? ? bmse000349 1 6 ? ? bmse000349 1 7 ? ? bmse000349 1 8 ? ? bmse000349 1 9 ? ? bmse000349 1 10 ? ? bmse000349 1 11 ? ? bmse000349 1 12 ? ? bmse000349 1 13 ? ? bmse000349 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 100.343 ? Height bmse000349 1 2 53.016 ? Height bmse000349 1 3 48.428 ? Height bmse000349 1 4 49.670 ? Height bmse000349 1 5 15.571 ? Height bmse000349 1 6 16.726 ? Height bmse000349 1 7 20.837 ? Height bmse000349 1 8 17.796 ? Height bmse000349 1 9 14.390 ? Height bmse000349 1 10 39.207 ? Height bmse000349 1 11 40.053 ? Height bmse000349 1 12 96.218 ? Height bmse000349 1 13 67.822 ? Height bmse000349 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.355 ? bmse000349 1 2 1 8.221 ? bmse000349 1 3 1 6.105 ? bmse000349 1 4 1 6.092 ? bmse000349 1 5 1 4.727 ? bmse000349 1 6 1 4.722 ? bmse000349 1 7 1 4.712 ? bmse000349 1 8 1 4.706 ? bmse000349 1 9 1 4.695 ? bmse000349 1 10 1 4.435 ? bmse000349 1 11 1 4.429 ? bmse000349 1 12 1 3.896 ? bmse000349 1 13 1 3.891 ? bmse000349 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000349 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 30303.0303030303 ? ? bmse000349 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000349 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000349 2 2 ? ? bmse000349 2 3 ? ? bmse000349 2 4 ? ? bmse000349 2 5 ? ? bmse000349 2 6 ? ? bmse000349 2 7 ? ? bmse000349 2 8 ? ? bmse000349 2 9 ? ? bmse000349 2 10 ? ? bmse000349 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 158.453 ? s bmse000349 2 2 1 155.327 ? s bmse000349 2 3 1 151.323 ? s bmse000349 2 4 1 143.43 ? d bmse000349 2 5 1 121.913 ? s bmse000349 2 6 1 91.13 ? s bmse000349 2 7 1 88.223 ? d bmse000349 2 8 1 76.368 ? d bmse000349 2 9 1 75.945 ? d bmse000349 2 10 1 64.246 ? s bmse000349 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 158.453 ? ? ? 1 1 1 C22 ? bmse000349 2 2 1 ? ? 155.327 ? ? ? 1 1 1 C23 ? bmse000349 2 3 1 ? ? 151.323 ? ? ? 1 1 1 C19 ? bmse000349 2 4 1 ? ? 143.43 ? ? ? 1 1 1 C20 ? bmse000349 2 5 1 ? ? 121.913 ? ? ? 1 1 1 C21 ? bmse000349 2 6 1 ? ? 91.13 ? ? ? 1 1 1 C16 ? bmse000349 2 7 1 ? ? 88.223 ? ? ? 1 1 1 C17 ? bmse000349 2 8 1 ? ? 76.368 ? ? ? 1 1 1 C14 ? bmse000349 2 8 1 ? ? 76.368 ? ? ? 1 1 1 C15 ? bmse000349 2 9 1 ? ? 75.945 ? ? ? 1 1 1 C14 ? bmse000349 2 9 1 ? ? 75.945 ? ? ? 1 1 1 C15 ? bmse000349 2 10 1 ? ? 64.246 ? ? ? 1 1 1 C18 ? bmse000349 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000349 2 2 ? ? bmse000349 2 3 ? ? bmse000349 2 4 ? ? bmse000349 2 5 ? ? bmse000349 2 6 ? ? bmse000349 2 7 ? ? bmse000349 2 8 ? ? bmse000349 2 9 ? ? bmse000349 2 10 ? ? bmse000349 2 11 ? ? bmse000349 2 12 ? ? bmse000349 2 13 ? ? bmse000349 2 14 ? ? bmse000349 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 28.919 ? Height bmse000349 2 2 69.162 ? Height bmse000349 2 3 25.787 ? Height bmse000349 2 4 55.297 ? Height bmse000349 2 5 50.650 ? Height bmse000349 2 6 25.280 ? Height bmse000349 2 7 90.182 ? Height bmse000349 2 8 41.839 ? Height bmse000349 2 9 48.976 ? Height bmse000349 2 10 54.043 ? Height bmse000349 2 11 57.423 ? Height bmse000349 2 12 58.211 ? Height bmse000349 2 13 56.714 ? Height bmse000349 2 14 65.065 ? Height bmse000349 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 158.464 ? bmse000349 2 2 1 155.338 ? bmse000349 2 3 1 151.333 ? bmse000349 2 4 1 143.451 ? bmse000349 2 5 1 143.437 ? bmse000349 2 6 1 121.930 ? bmse000349 2 7 1 91.149 ? bmse000349 2 8 1 88.259 ? bmse000349 2 9 1 88.218 ? bmse000349 2 10 1 76.395 ? bmse000349 2 11 1 76.375 ? bmse000349 2 12 1 75.984 ? bmse000349 2 13 1 75.949 ? bmse000349 2 14 1 64.264 ? bmse000349 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000349 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000349 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000349 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000349 3 2 ? ? bmse000349 3 3 ? ? bmse000349 3 4 ? ? bmse000349 3 5 ? ? bmse000349 3 6 ? ? bmse000349 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.311 ? s bmse000349 3 2 1 143.413 ? s bmse000349 3 3 1 91.119 ? s bmse000349 3 4 1 88.21 ? s bmse000349 3 5 1 76.354 ? s bmse000349 3 6 1 75.939 ? s bmse000349 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 155.311 ? ? ? 1 1 1 C23 ? bmse000349 3 2 1 ? ? 143.413 ? ? ? 1 1 1 C20 ? bmse000349 3 3 1 ? ? 91.119 ? ? ? 1 1 1 C16 ? bmse000349 3 4 1 ? ? 88.21 ? ? ? 1 1 1 C17 ? bmse000349 3 5 1 ? ? 76.354 ? ? ? 1 1 1 C14 ? bmse000349 3 5 1 ? ? 76.354 ? ? ? 1 1 1 C15 ? bmse000349 3 6 1 ? ? 75.939 ? ? ? 1 1 1 C14 ? bmse000349 3 6 1 ? ? 75.939 ? ? ? 1 1 1 C15 ? bmse000349 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000349 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 28943.5600578871 ? ? bmse000349 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000349 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000349 4 2 ? ? bmse000349 4 3 ? ? bmse000349 4 4 ? ? bmse000349 4 5 ? ? bmse000349 4 6 ? ? bmse000349 4 7 ? ? bmse000349 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 155.311 ? positive ? s bmse000349 4 2 1 143.413 ? positive ? s bmse000349 4 3 1 91.119 ? positive ? s bmse000349 4 4 1 88.21 ? positive ? s bmse000349 4 5 1 76.354 ? positive ? s bmse000349 4 6 1 75.939 ? positive ? s bmse000349 4 7 1 64.231 ? negative ? s bmse000349 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 155.311 ? ? ? 1 1 1 C23 ? bmse000349 4 2 1 ? ? 143.413 ? ? ? 1 1 1 C20 ? bmse000349 4 3 1 ? ? 91.119 ? ? ? 1 1 1 C16 ? bmse000349 4 4 1 ? ? 88.21 ? ? ? 1 1 1 C17 ? bmse000349 4 5 1 ? ? 76.354 ? ? ? 1 1 1 C14 ? bmse000349 4 5 1 ? ? 76.354 ? ? ? 1 1 1 C15 ? bmse000349 4 6 1 ? ? 75.939 ? ? ? 1 1 1 C14 ? bmse000349 4 6 1 ? ? 75.939 ? ? ? 1 1 1 C15 ? bmse000349 4 7 1 ? ? 64.231 ? ? ? 1 1 1 C18 ? bmse000349 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000349 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 6009.61538461538 ? ? bmse000349 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000349 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000349 5 3 $software_3 ? ? bmse000349 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000349 5 2 ? ? bmse000349 5 3 ? ? bmse000349 5 4 ? ? bmse000349 5 5 ? ? bmse000349 5 6 ? ? bmse000349 5 7 ? ? bmse000349 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.253 ? ? bmse000349 5 1 2 155.225 ? ? bmse000349 5 2 1 8.383 ? ? bmse000349 5 2 2 143.362 ? ? bmse000349 5 3 1 6.127 ? ? bmse000349 5 3 2 91.033 ? ? bmse000349 5 4 1 4.458 ? ? bmse000349 5 4 2 87.899 ? ? bmse000349 5 5 1 4.838 ? ? bmse000349 5 5 2 75.96 ? ? bmse000349 5 6 1 4.74 ? ? bmse000349 5 6 2 75.712 ? ? bmse000349 5 7 1 3.924 ? ? bmse000349 5 7 2 63.876 ? ? bmse000349 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 8.253 ? ? ? 1 1 1 H33 ? bmse000349 5 1 2 ? ? 155.225 ? ? ? 1 1 1 C23 ? bmse000349 5 2 1 ? ? 8.383 ? ? ? 1 1 1 H31 ? bmse000349 5 2 2 ? ? 143.362 ? ? ? 1 1 1 C20 ? bmse000349 5 3 1 ? ? 6.127 ? ? ? 1 1 1 H26 ? bmse000349 5 3 2 ? ? 91.033 ? ? ? 1 1 1 C16 ? bmse000349 5 4 1 ? ? 4.458 ? ? ? 1 1 1 H27 ? bmse000349 5 4 2 ? ? 87.899 ? ? ? 1 1 1 C17 ? bmse000349 5 5 1 ? ? 4.838 ? ? ? 1 1 1 H24 ? bmse000349 5 5 1 ? ? 4.838 ? ? ? 1 1 1 H25 ? bmse000349 5 5 2 ? ? 75.96 ? ? ? 1 1 1 C14 ? bmse000349 5 5 2 ? ? 75.96 ? ? ? 1 1 1 C15 ? bmse000349 5 6 1 ? ? 4.74 ? ? ? 1 1 1 H24 ? bmse000349 5 6 1 ? ? 4.74 ? ? ? 1 1 1 H25 ? bmse000349 5 6 2 ? ? 75.712 ? ? ? 1 1 1 C14 ? bmse000349 5 6 2 ? ? 75.712 ? ? ? 1 1 1 C15 ? bmse000349 5 7 1 ? ? 3.924 ? ? ? 1 1 1 H28 ? bmse000349 5 7 1 ? ? 3.924 ? ? ? 1 1 1 H29 ? bmse000349 5 7 2 ? ? 63.876 ? ? ? 1 1 1 C18 ? bmse000349 5 stop_ save_